1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea

C26H24N6O — CID 44587529

IUPAC1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)NCc3ccccc3)c2)n1
InChIInChI=1S/C26H24N6O/c1-2-32-17-23(21-11-13-27-25-22(21)12-14-28-25)24(31-32)19-9-6-10-20(15-19)30-26(33)29-16-18-7-4-3-5-8-18/h3-15,17H,2,16H2,1H3,(H,27,28)(H2,29,30,33)
InChIKeyYPZBXHLQIIRGGT-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.43
Rot. Bonds6

About 1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea

1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (PubChem CID 44587529) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
PubChem CID44587529
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)NCc3ccccc3)c2)n1
InChIInChI=1S/C26H24N6O/c1-2-32-17-23(21-11-13-27-25-22(21)12-14-28-25)24(31-32)19-9-6-10-20(15-19)30-26(33)29-16-18-7-4-3-5-8-18/h3-15,17H,2,16H2,1H3,(H,27,28)(H2,29,30,33)
InChIKeyYPZBXHLQIIRGGT-UHFFFAOYSA-N
XLogP5.43
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (CID 44587529) is 1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)NCc3ccccc3)c2)n1.
What is the InChIKey of 1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
The InChIKey is YPZBXHLQIIRGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-2-32-17-23(21-11-13-27-25-22(21)12-14-28-25)24(31-32)19-9-6-10-20(15-19)30-26(33)29-16-18-7-4-3-5-8-18/h3-15,17H,2,16H2,1H3,(H,27,28)(H2,29,30,33).
What are the key properties of 1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea?
1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea has a molecular weight of 436.52 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 44587529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).